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Общее количество найденных документов : 24
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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shabanov V. F., Korshunov M. A.
Заглавие : Manifestation of vacancies in spectra of low frequencies and the calculations of migration energy in paradichlorobenzene and paradichlorobenzene at different temperatures
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1995. - Vol. 37, Is. 11. - P.3463-3469. - ISSN 0367-3294
Примечания : Cited References: 13
Предметные рубрики: CRYSTAL
ALPHA
WOS
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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shabanov V. F., Korshunov M. A.
Заглавие : Migration of molecules in p-bromochlorobenzene with vacancies in its structure
Место публикации : Phys. Solid State: AMER INST PHYSICS, 1998. - Vol. 40, Is. 10. - P1664-1666. - ISSN 1063-7834, DOI 10.1134/1.1130630
Примечания : Cited References: 8
Аннотация: Based on polarization measurements of the low-frequency Raman spectra of p-bromochlorobenzene and calculations of the frequency spectra of lattice vibrations by the Dean method it is shown that the structure may contain vacancies. Their presence affects the appearance of additional lines in the low-frequency spectrum, particularly in the vicinity of 70 cm(-1), and their positions depend weakly on the orientational disorder of the molecules with respect to the para substituents. The activation energies for diffusion in a randomly disordered p-bromochlorobenzene crystal with vacancies in the structure is calculated from atom-atom potentials. It is shown that the value of the activation energy varies along a selected direction and depends on the arrangement of the p-bromochlorobenzene molecules with respect to the para substituents, in contrast to the results for ordered p-dibromobenzene and p-dichlorobenzene. (C) 1998 American Institute of Physics. [S1063-7834(98)01410-5].
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3.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shabanov V. F., Korshunov M. A.
Заглавие : Mixed crystals of p-dichlorobenzene with p-bromchlorobenzene in the presence of vacancies in the structure
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2000. - Vol. 42, Is. 7. - P1277-1279. - ISSN 1063-7834, DOI 10.1134/1.1131376
Примечания : Cited References: 8
Аннотация: Polarization studies of low-frequency Raman spectra of solid solutions of p-dichlorobenzene with p-bromchlorobenzene (50% p-dichlorobenzene) were carried out. Analysis of the lattice vibration spectra of these mixed crystals shows that vacancies can be present in their structure. The presence of vacancies is responsible for the emergence of additional lines, including those in the 70 cm(-1) region. The calculation of the diffusion activation energy in a mixed crystal proves that its magnitude is determined by the spatial arrangement of p-bromchlorobenzene molecules in the lattice, their orientation relative to parahalides, and (to a lesser extent) temperature variations. (C) 2000 MAIK "Nauka/Interperiodica".
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4.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nasluzov V. A., Rivanenkov V. V., Gordienko A. B., Neyman K. M., Birkenheuer U., Rosch N.
Заглавие : Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2001. - Vol. 115, Is. 17. - P8157-8171. - ISSN 0021-9606, DOI 10.1063/1.1407001
Примечания : Cited References: 88
Предметные рубрики: TRANSITION-METAL ATOMS
AB-INITIO
OXIDE SURFACES
ELECTRONIC-PROPERTIES
ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
MOTT-LITTLETON
MADELUNG FIELD
IONIC-CRYSTAL
MGO
Ключевые слова (''Своб.индексиров.''): atoms--binding energy--computer simulation--electron energy levels--electronic structure--magnesia--oxygen--palladium--polarization--probability density function--quantum theory--relaxation processes--charged defects--cluster embedding--elastic polarizable environment--electron affinity--oxygen vacancies--adsorption
Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.
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5.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Beznosikov B. V., Aleksandrov K. S.
Заглавие : Prediction of pra-phases of layered perovskite-like structures with cation vacancies
Место публикации : J. Struct. Chem. - 2002. - Vol. 43, Is. 1. - P.172-175. - ISSN 0022-4766, DOI 10.1023/A:1016098521933
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6.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Di Valentin C., Neyman K. M., Risse T., Sterrer M., Fischbach E., Freund H. J., Nasluzov V. A., Pacchioni G., Rosch N.
Заглавие : Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO
Разночтения заглавия :авие SCOPUS: Density-functional model cluster studies of EPR g tensors of F s + centers on the surface of MgO
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2006. - Vol. 124, Is. 4. - Ст.44708. - ISSN 0021-9606, DOI 10.1063/1.2161190
Примечания : Cited References: 37
Предметные рубрики: ELECTRONIC G-TENSORS
CORRELATION-ENERGY
MGO(001) SURFACE
OXYGEN VACANCIES
SPIN-ORBIT
G-VALUES
ATOMS
APPROXIMATION
COMPLEXES
MOLECULES
Ключевые слова (''Своб.индексиров.''): density-functional model cluster--single-crystalline thin films--spin-orbit interaction--anisotropy--paramagnetic resonance--single crystals--tensors--thin films--magnesium compounds
Аннотация: We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.
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7.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Belova E. E., Bruning J., Fedorov A. S.
Заглавие : Metal-semiconductor (semimetal) superlattices on a graphite sheet with vacancies
Место публикации : JETP Letters. - 2006. - Vol. 84, Is. 3. - P.115-118. - ISSN 0021-3640, DOI 10.1134/S0021364006150033
Примечания : Cited References: 25
Предметные рубрики: PSEUDOPOTENTIALS
FILMS
Аннотация: It has been found that periodically closely spaced vacancies on a graphite sheet cause a significant rearrangement of its electronic spectrum: metallic waveguides with a high density of states near the Fermi level are formed along the vacancy lines. In the direction perpendicular to these lines, the spectrum exhibits a semimetal or semiconductor character with a gap where a vacancy miniband is degenerated into impurity levels.
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8.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M.A.
Заглавие : Manifestation of Vacancies in a Spectrum of Organic Molecular Crystal Lattice Vibrations
Место публикации : arXiv: Cornell University, 2008. - Ст.0802.2480
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9.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M.A.
Заглавие : Determination of Vacancies Allocation in a Monocrystal of a P-Dichlorobenzene Using a Method of the Raman Spectroscopy
Место публикации : arXiv: Cornell University, 2008. - Ст.0802.2482
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Fedorov D. A., Eliseeva N. S., Kuzubov A. A.
Заглавие : Vacancies influence on elastic properties of graphene and their migration rate under deformation
Коллективы : "Advanced Carbon Nanostructures", Joint International Conference
Место публикации : Joint International Conference "Advanced Carbon Nanostructures" (ACN 2011): Abstracts. - 2011. - Ст.P1.09. - С. 78
Примечания : Библиогр.: 4
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